N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide

C21H26F2N3O2+ — CID 7496714

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide
SMILESCN(C)c1ccc(C(CNC(=O)c2c(F)cccc2F)[NH+]2CCOCC2)cc1
InChIInChI=1S/C21H25F2N3O2/c1-25(2)16-8-6-15(7-9-16)19(26-10-12-28-13-11-26)14-24-21(27)20-17(22)4-3-5-18(20)23/h3-9,19H,10-14H2,1-2H3,(H,24,27)/p+1
InChIKeyAOVRCLPAXHWHFP-UHFFFAOYSA-O
MW390.45 g/mol
LogP1.42
Rot. Bonds6

About N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide (PubChem CID 7496714) has the molecular formula C21H26F2N3O2+ and a molecular weight of 390.45 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide
PubChem CID7496714
Molecular FormulaC21H26F2N3O2+
Molecular Weight390.45 g/mol
Exact Mass390.20
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide
SMILESCN(C)c1ccc(C(CNC(=O)c2c(F)cccc2F)[NH+]2CCOCC2)cc1
InChIInChI=1S/C21H25F2N3O2/c1-25(2)16-8-6-15(7-9-16)19(26-10-12-28-13-11-26)14-24-21(27)20-17(22)4-3-5-18(20)23/h3-9,19H,10-14H2,1-2H3,(H,24,27)/p+1
InChIKeyAOVRCLPAXHWHFP-UHFFFAOYSA-O
XLogP1.42
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]benzamide
CID 7496843
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]naphthalene-1-carboxamide
CID 7496865
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]acetamide
CID 7496841
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide
CID 7285628
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-3-methylbenzamide
CID 7496907
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-fluorophenyl)acetamide
CID 7496720
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2,6-difluorobenzamide
CID 7496717
phenyl N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]carbamate
CID 7496993
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methoxybenzamide
CID 7496626
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]cyclopropanecarboxamide
CID 7496685
2-fluoro-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]benzamide
CID 2311589
2-fluoro-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]benzamide
CID 6595995

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide (CID 7496714) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide is CN(C)c1ccc(C(CNC(=O)c2c(F)cccc2F)[NH+]2CCOCC2)cc1.
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide?
The InChIKey is AOVRCLPAXHWHFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25F2N3O2/c1-25(2)16-8-6-15(7-9-16)19(26-10-12-28-13-11-26)14-24-21(27)20-17(22)4-3-5-18(20)23/h3-9,19H,10-14H2,1-2H3,(H,24,27)/p+1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide has a molecular weight of 390.45 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide is sourced from PubChem (CID 7496714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).